Modeling Thermoplastic Polyurethanes: Estane

E. Pifarre-Montaner, G. Caldwell, S. Dasgupta and W. A. Goddard III

Materials and Process Simulation Center (139-74), Beckman Institute

California Institute of Technology

Pasadena, CA 91125, USA

The slides for the full talk are available here.


Estane thermoplastic polyurethanes (TPU) are extremely versatile elastomeric materials. However many Estane TPU features are not yet fully understood. Estane is used as a binder in explosives and of special interest is the Estane TPU binding properties with the high explosive HMX. Atomistic modeling is a powerful engineering tool in order to determine and understand structure, physical, and chemical polymer properties such Young's modulus, solubility, glass transition temperature, equation of state, adhesion properties... With this study we expect predict some Estane TPU intrinsic properties.

We present validations of the exponential 6 Force Field (FF) required to describe the Estane TPU atomic interactions. The atomic charges were calculated and compared with those of Estane TPU generated by the exponential 6 Force Field and ab initio calculations. CED validations were also done. These results suggest that the exponential 6 Force Field describes accurately the features of Estane TPU elastomeric structures and can be used in the future modeling dynamical properties.

Estane TPU monomer:
Quantum mechanics charge calculations :

Packing validations

Compressibility studies at 0 K



Department of Energy (DOE) currently supports this work as a part of the ASCI Project. The Materials & Process Simulation Center (MSC) facilities are also supported by DOW Chemicals, Avery-Dennison, Asahi Chemical, Beckman Institute, MSI, BP Chemical, Chevron, Exxon, Hughes/Raytheon, Hughes Space Comm, Owens Corning, Schrodinger, Seiko-Epson.

The slides for the full talk are available here.